(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

C8H12BrNO — CID 11658587

IUPAC(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@@H]2CCC[C@@H](Br)[C@@H]2N1
InChIInChI=1S/C8H12BrNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h5-6,8H,1-4H2,(H,10,11)/t5-,6+,8+/m0/s1
InChIKeyQEJWKVBFDLCQJC-SHYZEUOFSA-N
MW218.09 g/mol
LogP1.44
Rot. Bonds

About (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one

(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (PubChem CID 11658587) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
PubChem CID11658587
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one
SMILESO=C1C[C@@H]2CCC[C@@H](Br)[C@@H]2N1
InChIInChI=1S/C8H12BrNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h5-6,8H,1-4H2,(H,10,11)/t5-,6+,8+/m0/s1
InChIKeyQEJWKVBFDLCQJC-SHYZEUOFSA-N
XLogP1.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The IUPAC name of (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one (CID 11658587) is (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one.
What is the SMILES notation for (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The canonical SMILES for (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is O=C1C[C@@H]2CCC[C@@H](Br)[C@@H]2N1.
What is the InChIKey of (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
The InChIKey is QEJWKVBFDLCQJC-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H12BrNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h5-6,8H,1-4H2,(H,10,11)/t5-,6+,8+/m0/s1.
What are the key properties of (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one?
(3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one has a molecular weight of 218.09 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-bromo-1,3,3a,4,5,6,7,7a-octahydroindol-2-one is sourced from PubChem (CID 11658587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).